LiCu(PO3)4

Alexandria ALEX

Alex-ID: agm005272156 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

LiCu(PO3)4

Alex-ID

agm005272156

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

474.05

Å³

晶胞参数 a

8.0269

晶胞参数 b

8.0269

晶胞参数 c

7.8016

α 角

86.63

β 角

86.63

γ 角

108.58

组成

元素组成（原子分数）

组成信息

化学式

LiCu(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0167

eV/atom

形成能

-2.3387

eV/atom

校正后总能量

-258.6158

原始总能量

-241.7608

电子结构

间接带隙

0.6549

直接带隙

0.6549

费米能级态密度

-1.4371

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D12_16_spg9

分解产物

Li2Cu(PO3)4 CuP4O11 LiO8

计算时间

2024-10-06 00:26:23

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005272156).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005272156
data_agm005272156
_cell_length_a     8.02688
_cell_length_b     8.02688
_cell_length_c     7.80156
_cell_angle_alpha  86.63444
_cell_angle_beta   86.63444
_cell_angle_gamma  108.57946
_cell_volume       474.04669
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.49491 0.18104 0.18053 1.00000
  Li2 Li 0.18104 0.49491 0.68053 1.00000
  Cu1 Cu 0.13580 0.86480 0.26034 1.00000
  Cu2 Cu 0.86480 0.13580 0.76034 1.00000
  P1 P 0.43951 0.73934 0.35706 1.00000
  P2 P 0.23149 0.55398 0.10178 1.00000
  P3 P 0.95454 0.78971 0.69689 1.00000
  P4 P 0.73934 0.43951 0.85706 1.00000
  P5 P 0.55398 0.23149 0.60178 1.00000
  P6 P 0.06989 0.22092 0.34397 1.00000
  P7 P 0.22092 0.06989 0.84397 1.00000
  P8 P 0.78971 0.95454 0.19689 1.00000
  O1 O 0.41523 0.62501 0.19042 1.00000
  O2 O 0.12835 0.87123 0.79748 1.00000
  O3 O 0.87123 0.12835 0.29748 1.00000
  O4 O 0.89402 0.36739 0.81558 1.00000
  O5 O 0.99603 0.70388 0.54421 1.00000
  O6 O 0.83052 0.64900 0.84530 1.00000
  O7 O 0.64001 0.10297 0.68356 1.00000
  O8 O 0.93050 0.86678 0.16092 1.00000
  O9 O 0.86678 0.93050 0.66092 1.00000
  O10 O 0.63075 0.37868 0.02126 1.00000
  O11 O 0.62501 0.41523 0.69042 1.00000
  O12 O 0.55991 0.26195 0.41310 1.00000
  O13 O 0.64900 0.83052 0.34530 1.00000
  O14 O 0.70388 0.99603 0.04421 1.00000
  O15 O 0.07008 0.31479 0.50237 1.00000
  O16 O 0.34882 0.15652 0.67570 1.00000
  O17 O 0.31479 0.07008 0.00237 1.00000
  O18 O 0.37868 0.63075 0.52126 1.00000
  O19 O 0.16286 0.08062 0.35590 1.00000
  O20 O 0.26195 0.55991 0.91310 1.00000
  O21 O 0.08062 0.16286 0.85590 1.00000
  O22 O 0.36739 0.89402 0.31558 1.00000
  O23 O 0.15652 0.34882 0.17570 1.00000
  O24 O 0.10297 0.64001 0.18356 1.00000

获取直接链接